The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.
The importance of the construction sector and its Great role in the provision of services and infrastructure, reduce poverty, improve living conditions and improve the economic situation in the country, impose attention to the way in which the projects implemented for its improvement and to get successful projects. The objective of this research was to determine the criteria for success as well as critical success and failure factors that have a significant impact on project success. A selected 75 engineer (department managers, project managers and engineers) are asked to fill the questionnaire form, Sixty-seven valid questionnaire forms were analyzed statistically to get search results, which were as follows : Twe
... Show MoreConflict, peace, and sports have a long history as practical realities, and their correlation has become an important subject of study in the last decades of the twentieth century. Sport has infiltrated peace and conflict studies as a tool for resolving conflict and building peace, but opinions have differed between those who say it is a positive tool and others who see it as negative. The Gulf Cup is one of the champions that have never been studied, and in-depth research about it has not been done. This tournament has affected the relations between the states involved. The politics cast its shadow on the Gulf Cup. The paper aims to shed light on how political events in the region have consistently affected the Gulf Cup and how politics in
... Show MoreEvil pervades the narrative scene in Tolkien. Hence; his major themes in The Lord of the Rings are shown to be the Evil Nature of Power, the Tyranny of Technology and War as a Destructive Agent. Evil is not as powerful as good. The Boethian conception of evil comes through evil beings such as Melkor Morgoth in The Silmarillion or Sauron ,who cannot do good things but only pervert or mock things; In The Lord of the Rings; Tolkien seems to suggest that there is no absolute evil. The other conception of evil is the Manichaen, a conception which receives more emphasis in Tolkien's trilogy and which sees the world as a battle-ground for warring forces of good and evil. Tolkien frequently personifies the Ring as if it were acting with a will of i
... Show MoreThis research includes a study of Methylenetetrahydrofolate reductase gene’s allele 677C?T and its correlation with oxidative stress and their impact on female infertility. Fifty infertile women with the range age (23-42) years and twenty five fertile women with the range age (22-39) years as control group living in Erbil city were selected. The serum level of Malondialdehyde (MDA), superoxide dismutase (SOD), prolactin hormone (PRL), Luteinizing hormone (LH), Thyroid stimulating hormone (TSH), Triiodothyronine hormone (T3), and Thyroxine hormone (T4) were measured, also a body mass index (BMI) was calculated. A restriction enzyme (Hinf1) was used to improve the mutation in DNA bands of infertile women. The results showed significant inc
... Show MoreAim: To learn more about Oral Lichen Planus Iraqi patients, including their background information, symptoms, and prognosis. Materials and Methods: From the Oral and Maxillofacial Pathology Department, College of Dentistry, Baghdad University, we retrospectively reviewed the medical records of 68 patients with a histologically confirmed clinical diagnosis of oral lichen planus and subsequently contacted the patients by phone to evaluate their prognosis. Results: Females were more likely than males to experience severe pain; the reticular form of Oral Lichen Planus was the most prevalent at 38.2%, but the erosive type was more prevalent among females. Only 53 of 68 patients responded to phone calls. More than 37% of those respondents reporte
... Show MoreIntroduction Periodontal diseases are ranked among the most common health problems affecting mankind. These conditions are initiated by bacterial biofilm, which is further modulated by several risk factors. Objectives To investigate the association of different risk factors with periodontal...
A finite element is a study that is capable of predicting crack initiation and simulating crack propagation of human bone. The material model is implemented in MATLAB finite element package, which allows extension to any geometry and any load configuration. The fracture mechanics parameters for transverse and longitudinal crack propagation in human bone are analyzed. A fracture toughness as well as stress and strain contour are generated and thoroughly evaluated. Discussion is given on how this knowledge needs to be extended to allow prediction of whole bone fracture from external loading to aid the design of protective systems.
This study aimed to find relationship between thymidine kinase-1 (TK-1) as tumor marker and total antioxidant capacity (TAC) in Iraqi children patients with thrombocytopenia and with thrombocytosis. The present study conducted 60 children patients (30 patients with idiopathic thrombocytopenia purpura (ITP) and 30 patients with thrombocytosis caused by leukemia) attending the Children Fever Hospital in the Medical City / Baghdad, and 30 healthy children as a control group. All study groups were with range ages (1-15) years, and they were diagnosed by assay of platelet count, Prothrombin Time (PT), and partial Thromboplastin Time (PTT). The results shown elevation in plasma TK-1 and TAC values in children patients with thrombocytopenia and w
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